CsErP3HO10
Alexandria ALEXAlex-ID: agm006337107 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E10_16_spg2
CsErP2O7 CsP2H5O8 Er(PO3)3 CsPO3
2024-12-19 03:56:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337107).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm006337107
data_agm006337107
_cell_length_a 6.99582
_cell_length_b 7.77894
_cell_length_c 8.81052
_cell_angle_alpha 76.22355
_cell_angle_beta 76.63504
_cell_angle_gamma 81.95877
_cell_volume 451.23402
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs1 Cs 0.31253 0.28584 0.98000 1.00000
Cs2 Cs 0.68747 0.71416 0.02000 1.00000
Er1 Er 0.72789 0.62886 0.50875 1.00000
Er2 Er 0.27211 0.37114 0.49125 1.00000
P1 P 0.82066 0.31343 0.34418 1.00000
P2 P 0.85150 0.24684 0.78931 1.00000
P3 P 0.14850 0.75316 0.21069 1.00000
P4 P 0.33987 0.95121 0.38305 1.00000
P5 P 0.17934 0.68657 0.65582 1.00000
P6 P 0.66013 0.04879 0.61695 1.00000
H1 H 0.16864 0.77392 0.94427 1.00000
H2 H 0.83136 0.22608 0.05573 1.00000
O1 O 0.78900 0.16976 0.97419 1.00000
O2 O 0.96312 0.37437 0.42573 1.00000
O3 O 0.46742 0.16073 0.64343 1.00000
O4 O 0.37577 0.56970 0.61920 1.00000
O5 O 0.65848 0.84961 0.64815 1.00000
O6 O 0.78220 0.10902 0.43749 1.00000
O7 O 0.20264 0.92019 0.27031 1.00000
O8 O 0.10598 0.69043 0.83011 1.00000
O9 O 0.21780 0.89098 0.56251 1.00000
O10 O 0.53258 0.83927 0.35657 1.00000
O11 O 0.79736 0.07981 0.72969 1.00000
O12 O 0.34152 0.15039 0.35185 1.00000
O13 O 0.92883 0.74049 0.26642 1.00000
O14 O 0.89402 0.30957 0.16989 1.00000
O15 O 0.28249 0.58795 0.26138 1.00000
O16 O 0.71751 0.41205 0.73862 1.00000
O17 O 0.03688 0.62563 0.57427 1.00000
O18 O 0.62423 0.43030 0.38080 1.00000
O19 O 0.07117 0.25951 0.73358 1.00000
O20 O 0.21100 0.83024 0.02581 1.00000
